6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one

C20H13ClF3N5O — CID 172947850

IUPAC6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+
InChIKeyFXRQKPJPEYFHJK-OXUBWTJQSA-N
MW431.81 g/mol
LogP5.20
Rot. Bonds3

About 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one

6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one (PubChem CID 172947850) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
PubChem CID172947850
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+
InChIKeyFXRQKPJPEYFHJK-OXUBWTJQSA-N
XLogP5.20
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
CID 123214559
6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
CID 73021333
3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
CID 11667177
3-[(E)-(6-chloro-3-pyridinyl)methylideneamino]-1,4-dihydroquinazolin-2-one
CID 59052634
1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]imidazolidine-2,4-dione
CID 9350659
(4E)-4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(pyridin-3-ylmethylsulfanyl)-1H-imidazol-5-one
CID 136768828
6-methyl-4-[(Z)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 6035169
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
CID 90996545
1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
CID 23110909
N-[(2-chlorophenyl)methoxy]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanimine
CID 53396665

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one (CID 172947850) is 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2CN1/N=C/c1cccnc1.
What is the InChIKey of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
The InChIKey is FXRQKPJPEYFHJK-OXUBWTJQSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-16-7-15(20(22,23)24)10-26-18(16)13-3-4-17-14(6-13)11-29(19(30)28-17)27-9-12-2-1-5-25-8-12/h1-10H,11H2,(H,28,30)/b27-9+.
What are the key properties of 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one?
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one has a molecular weight of 431.81 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 172947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).